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ENAMINE-ZINC03364874

 MMsINC code: MMs01397928
Type: Neutral
Formula: C18H14ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC)C(Oc1cc2OC(=O)C=C(c2cc1)C)=O
InChI:   InChI=1/C18H14ClNO6S/c1-10-7-17(21)26-15-9-12(4-5-13(10)15)25-18(22)11-3-6-14(19)16(8-11)27(23,24)20-2/h3-9,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.83 g/mol  logS: -5.78773  SlogP: 2.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467994  Sterimol/B1: 3.27954  Sterimol/B2: 3.65875  Sterimol/B3: 4.54303
  Sterimol/B4: 5.81014  Sterimol/L: 17.7754 
 
 Surface and Volume Properties
  Accessible surface: 620.209  Positive charged surface: 315.691  Negative charged surface: 304.518  Volume: 337.5
  Hydrophobic surface: 442.57  Hydrophilic surface: 177.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.